NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484274 |
2h67   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h67
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.237
_Stereo_assign_list.Total_e_high_states 4.811
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 VAL QG 7 no 15.0 64.9 0.006 0.009 0.003 15 0 no 0.144 0 0
1 4 GLU QB 48 no 80.0 88.7 0.007 0.008 0.001 2 0 no 0.089 0 0
1 4 GLU QG 34 no 60.0 60.4 0.062 0.103 0.041 4 0 no 0.680 0 1
1 5 GLN QB 33 no 100.0 96.5 0.109 0.113 0.004 4 0 no 0.131 0 0
1 5 GLN QG 32 no 55.0 90.7 0.009 0.010 0.001 4 0 no 0.126 0 0
1 6 CYS QB 31 no 100.0 100.0 0.420 0.420 0.000 4 0 no 0.012 0 0
1 7 CYS QB 30 no 95.0 93.8 0.015 0.016 0.001 4 0 no 0.131 0 0
1 9 SER QB 47 no 70.0 78.0 0.040 0.052 0.011 2 0 no 0.593 0 2
1 12 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 13 LEU QD 4 no 80.0 97.9 0.143 0.146 0.003 21 3 no 0.211 0 0
1 14 TYR QB 28 no 70.0 96.7 0.013 0.013 0.000 4 0 no 0.066 0 0
1 15 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LEU QD 9 no 80.0 99.9 0.183 0.184 0.000 14 0 no 0.050 0 0
1 17 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 TYR QB 18 no 100.0 100.0 0.512 0.512 0.000 5 0 no 0.000 0 0
1 21 ASN QB 35 no 35.0 46.8 0.003 0.006 0.003 4 2 no 0.166 0 0
1 21 ASN QD 49 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.166 0 0
2 2 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.105 0 0
2 3 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLN QB 26 no 85.0 5.8 0.001 0.015 0.014 4 0 no 0.381 0 0
2 4 GLN QG 15 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.442 0 0
2 6 LEU QB 11 no 85.0 100.0 0.121 0.121 0.000 8 4 no 0.000 0 0
2 6 LEU QD 6 no 100.0 100.0 0.001 0.001 0.000 17 4 no 0.093 0 0
2 7 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 SER QB 42 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.123 0 0
2 10 ASP QB 25 no 100.0 99.8 0.404 0.405 0.001 4 0 no 0.118 0 0
2 11 LEU QB 10 no 90.0 99.7 0.423 0.424 0.001 8 4 no 0.125 0 0
2 11 LEU QD 2 no 60.0 92.5 0.042 0.045 0.003 30 4 no 0.170 0 0
2 12 VAL QG 3 no 100.0 97.8 0.155 0.158 0.003 24 0 no 0.207 0 0
2 13 GLU QB 41 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
2 13 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
2 15 LEU QB 17 no 100.0 100.0 0.001 0.001 0.000 6 4 no 0.062 0 0
2 15 LEU QD 1 no 100.0 96.4 1.078 1.119 0.041 54 4 no 0.411 0 0
2 16 TYR QB 40 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.145 0 0
2 17 LEU QB 23 no 100.0 99.4 0.144 0.145 0.001 4 0 no 0.074 0 0
2 17 LEU QD 22 no 100.0 99.0 0.157 0.159 0.002 4 0 no 0.179 0 0
2 18 VAL QG 5 no 100.0 98.3 0.430 0.437 0.008 20 0 no 0.175 0 0
2 19 CYS QB 21 no 70.0 48.9 0.009 0.018 0.009 4 0 no 0.142 0 0
2 21 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 GLU QG 20 no 25.0 89.6 0.057 0.064 0.007 4 0 no 0.352 0 0
2 22 ARG QB 12 no 100.0 100.0 0.003 0.003 0.000 7 4 no 0.227 0 0
2 22 ARG QD 16 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.164 0 0
2 22 ARG QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 24 PHE QB 13 no 65.0 13.4 0.009 0.071 0.061 6 0 no 0.478 0 0
2 25 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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